/GSH GSH-H_cc_137_OptFreq

Title:	/GSH GSH-H_cc_137_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303368
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_cc_137_OptFreq
N	-1.457648	-0.847093	-2.742803
H	-1.382625	-1.288742	-3.645815
C	-2.273143	0.345087	-2.635167
H	-2.646483	0.580016	-3.633356
C	-1.483792	1.554945	-2.141735
O	-1.905671	2.302461	-1.304831
C	-0.866416	-1.562449	-1.759004
C	-0.901609	-1.123614	-0.271442
O	-0.208737	-2.559151	-2.040989
N	-0.009737	0.010602	-0.033702
H	-0.501096	-1.996634	0.241263
C	-2.273900	-0.826648	0.333281
H	-0.417504	0.937793	-0.018607
H	-2.180573	-0.825975	1.418780
H	-2.631760	0.163637	0.051047
O	-0.269918	1.727776	-2.683841
H	-0.005404	0.961740	-3.210370
H	-3.140757	0.204720	-1.995462
S	-3.543616	-1.992914	-0.197187
H	-2.993711	-3.090040	0.337115
C	1.332270	0.004481	-0.019353
O	1.954832	1.074961	-0.008853
C	2.067228	-1.320849	0.020417
H	2.088275	-1.628641	1.070340
H	1.517539	-2.091756	-0.515158
C	3.509761	-1.244014	-0.494837
H	3.925198	-2.250828	-0.480248
H	4.126507	-0.634357	0.168352
C	3.655175	-0.704599	-1.931099
H	4.581424	-1.064036	-2.379958
N	3.672741	0.794632	-1.932844
H	3.060381	1.109578	-1.115789
H	4.613835	1.164457	-1.827785
C	2.474964	-1.140033	-2.790783
O	1.707054	-0.341084	-3.275651
O	2.384235	-2.448088	-2.861843
H	1.467528	-2.698006	-3.094733
H	3.250171	1.151258	-2.792369

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.448417
N1	C7	1.352461
N1	H2	1.008024
C3	C5	1.526534
C3	H4	1.091309
C3	H18	1.087051
C5	O16	1.340612
C5	O6	1.198820
C7	C8	1.551340
C7	O9	1.226977
C8	C12	1.528745
C8	N10	1.462328
C8	H11	1.088780
N10	C21	1.342098
N10	H13	1.013008
C12	S19	1.803816
C12	H15	1.090130
C12	H14	1.089504
O16	H17	0.966443
S19	H20	1.338492
C21	C23	1.515996
C21	O22	1.238395
C23	C26	1.533718
C23	H24	1.094311
C23	H25	1.087794
C26	C29	1.541091
C26	H28	1.091731
C26	H27	1.089254
C29	C34	1.523666
C29	N31	1.499335
C29	H30	1.090232
N31	H32	1.068529
N31	H38	1.022023
N31	H33	1.016595
C34	O36	1.313122
C34	O35	1.209588
O36	H37	0.978289

Total SCF energy

	Value	Units
Total Energy	-1406.22505810	Eh
Nuclear Repulsion	1998.28500286	Eh
Electronic Energy	-3404.51006096	Eh
One Electron Energy	-5878.99769600	Eh
Two Electron Energy	2474.48763504	Eh
Potential Energy	-2806.87463956	Eh
Kinetic Energy	1400.64958146	Eh
Virial Ratio	2.00398064
Dispersion correction	-0.087758570	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.27143	-5.73021	3.54122
y	-2.17910	1.64237	-0.53672
z	3.30877	-4.04871	-0.73994
μ [Debye]			9.29612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2250581	Eh
Final Single Point Energy	-1406.31992788
Nuclear Repulsion	1998.28500286	Eh
Zero point vibrational energy	0.31114045	Eh
Dispersion correction	-0.087758570	Eh


Total enthalpy	-1405.98497926	Eh
Final Gibbs free energy	-1406.0486319	Eh

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